GENERAL INFO

Title: 000206730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H31NO4P2S4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3142.76072331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0760 -1.7790 -0.2686 6.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4032 -182.7672 -199.9212 10.2580 -24.6623 11.9528

JOB |

Energies

Energy Value Units
SCF Done: -3142.76051783 Eh
Zero-point correction 0.440153 Eh
Thermal correction to Energy 0.475428 Eh
Thermal correction to Enthalpy 0.476372 Eh
Thermal correction to Gibbs Free Energy 0.366484 Eh
Sum of electronic and zero-point Energies -3142.320365 Eh
Sum of electronic and thermal Energies -3142.285090 Eh
Sum of electronic and thermal Enthalpies -3142.284146 Eh
Sum of electronic and thermal Free Energies -3142.394034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8374 2.4500 0.2894 6.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8585 -184.9258 -190.8713 -15.8486 23.7164 10.2998

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